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  1. Triarylmethanols are well-known core structures in natural products and pharmacologically relevant compounds. In general, transition metal-based catalysts or highly reactive organometallics are employed for the synthesis of these compounds. Herein, we report the regioselective tandem C(sp 3 )–H arylation/oxidation of diarylmethanes with nitroarenes to generate arylated alcohols. The present method is general, mild, green, and conducted in air at room temperature. Furthermore, use of triarylmethanes as pro-nucleophiles provides straightforward access to select tetraarylmethanes through a cross-dehydrogenative coupling process.
    Free, publicly-accessible full text available July 12, 2023
  2. Flow super-resolution (FSR) enables inferring fine-grained urban flows with coarse-grained observations and plays an important role in traffic monitoring and prediction. The existing FSR solutions rely on deep CNN models (e.g., ResNet) for learning spatial correlation, incurring excessive memory cost and numerous parameter updates. We propose to tackle the urban flows inference using dynamic systems paradigm and present a new method FODE -- FSR with Ordinary Differential Equations (ODEs). FODE extends neural ODEs by introducing an affine coupling layer to overcome the problem of numerically unstable gradient computation, which allows more accurate and efficient spatial correlation estimation, without extra memory cost. In addition, FODE provides a flexible balance between flow inference accuracy and computational efficiency. A FODE-based augmented normalization mechanism is further introduced to constrain the flow distribution with the influence of external factors. Experimental evaluations on two real-world datasets demonstrate that FODE significantly outperforms several baseline approaches.

  3. Hydropower is the largest renewable energy source for electricity generation in the world, with numerous benefits in terms of: environment protection (near-zero air pollution and climate impact), cost-effectiveness (long-term use, without significant impacts of market fluctuation), and reliability (quickly respond to surge in demand). However, the effectiveness of hydropower plants is affected by multiple factors such as reservoir capacity, rainfall, temperature and fluctuating electricity demand, and particularly their complicated relationships, which make the prediction/recommendation of station operational output a difficult challenge. In this paper, we present DeepHydro, a novel stochastic method for modeling multivariate time series (e.g., water inflow/outflow and temperature) and forecasting power generation of hydropower stations. DeepHydro captures temporal dependencies in co-evolving time series with a new conditioned latent recurrent neural networks, which not only considers the hidden states of observations but also preserves the uncertainty of latent variables. We introduce a generative network parameterized on a continuous normalizing flow to approximate the complex posterior distribution of multivariate time series data, and further use neural ordinary differential equations to estimate the continuous-time dynamics of the latent variables constituting the observable data. This allows our model to deal with the discrete observations in the context of continuous dynamic systems,more »while being robust to the noise. We conduct extensive experiments on real-world datasets from a large power generation company consisting of cascade hydropower stations. The experimental results demonstrate that the proposed method can effectively predict the power production and significantly outperform the possible candidate baseline approaches.« less
  4. Effectively predicting the size of an information cascade is critical for many applications spanning from identifying viral marketing and fake news to precise recommendation and online advertising. Traditional approaches either heavily depend on underlying diffusion models and are not optimized for popularity prediction, or use complicated hand-crafted features that cannot be easily generalized to different types of cascades. Recent generative approaches allow for understanding the spreading mechanisms, but with unsatisfactory prediction accuracy. To capture both the underlying structures governing the spread of information and inherent dependencies between re-tweeting behaviors of users, we propose a semi-supervised method, called Recurrent Cascades Convolutional Networks (CasCN), which explicitly models and predicts cascades through learning the latent representation of both structural and temporal information, without involving any other features. In contrast to the existing single, undirected and stationary Graph Convolutional Networks (GCNs), CasCN is a novel multi-directional/dynamic GCN. Our experiments conducted on real-world datasets show that CasCN significantly improves the prediction accuracy and reduces the computational cost compared to state-of-the-art approaches.
  5. Network alignment (NA) is a fundamental problem in many application domains – from social networks, through biology and communications, to neuroscience. The main objective is to identify common nodes and most similar connections across multiple networks (resp. graphs). Many of the existing efforts focus on efficient anchor node linkage by leveraging various features and optimizing network mapping functions with the pairwise similarity between anchor nodes. Despite the recent advances, there still exist two kinds of challenges: (1) entangled node embeddings, arising from the contradictory goals of NA: embedding proximal nodes in a closed form for representation in a single network vs. discriminating among them when mapping the nodes across networks; and (2) lack of interpretability about the node matching and alignment, essential for understanding prediction tasks. We propose dNAME (disentangled Network Alignment with Matching Explainability) – a novel solution for NA in heterogeneous networks settings, based on a matching technique that embeds nodes in a disentangled and faithful manner. The NA task is cast as an adversarial optimization problem which learns a proximity-preserving model locally around the anchor nodes, while still being discriminative. We also introduce a method to explain our semi-supervised model with the theory of robust statistics, bymore »tracing the importance of each anchor node and its explanations on the NA performance. This is extensible to many other NA methods, as it provides model interpretability. Experiments conducted on several public datasets show that dNAME outperforms the state-of-the-art methods in terms of both network alignment precision and node matching ranking.« less
  6. We present a novel generative Session-Based Recommendation (SBR) framework, called VAriational SEssion-based Recommendation (VASER) – a non-linear probabilistic methodology allowing Bayesian inference for flexible parameter estimation of sequential recommendations. Instead of directly applying extended Variational AutoEncoders (VAE) to SBR, the proposed method introduces normalizing flows to estimate the probabilistic posterior, which is more effective than the agnostic presumed prior approximation used in existing deep generative recommendation approaches. VASER explores soft attention mechanism to upweight the important clicks in a session. We empirically demonstrate that the proposed model significantly outperforms several state-of-the-art baselines, including the recently-proposed RNN/VAE-based approaches on real-world datasets.